MassBank Record: KO000172



 trans-Aconitic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000172
RECORD_TITLE: trans-Aconitic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A117

CH$NAME: trans-Aconitate CH$NAME: trans-Aconitic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H6O6 CH$EXACT_MASS: 174.01644 CH$SMILES: OC(=O)CC(=CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ CH$LINK: CAS 4023-65-8 CH$LINK: CHEBI 32806 CH$LINK: KEGG C02341 CH$LINK: NIKKAJI J79.903C CH$LINK: PUBCHEM SID:5390
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 173 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9100000000-b3ebe9a6fedcb9608872 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 40.800 183168.5 12 70.600 49505.0 3 78.900 9901.0 1 85.300 15554471.0 999 96.700 14851.5 1 111.200 490099.5 31 115.300 173267.5 11 129.000 1465348.0 94 173.400 138614.0 9 //